3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile

C27H33Cl2N7 — CID 155541406

IUPAC3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CCC#N)[C@H](C)C3)cnc12
InChIInChI=1S/C27H33Cl2N7/c1-17-16-34(13-10-24(17)35-12-5-7-21(35)6-4-11-30)25-15-31-26-18(2)33-36(27(26)32-25)19(3)22-9-8-20(28)14-23(22)29/h8-9,14-15,17,19,21,24H,4-7,10,12-13,16H2,1-3H3/t17-,19-,21-,24+/m1/s1
InChIKeyNEQOXFTVROTPLS-ISYUWZRGSA-N
MW526.52 g/mol
LogP6.03
Rot. Bonds6

About 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile

3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile (PubChem CID 155541406) has the molecular formula C27H33Cl2N7 and a molecular weight of 526.52 g/mol. Its IUPAC name is 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile
PubChem CID155541406
Molecular FormulaC27H33Cl2N7
Molecular Weight526.52 g/mol
Exact Mass525.22
IUPAC Name3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CCC#N)[C@H](C)C3)cnc12
InChIInChI=1S/C27H33Cl2N7/c1-17-16-34(13-10-24(17)35-12-5-7-21(35)6-4-11-30)25-15-31-26-18(2)33-36(27(26)32-25)19(3)22-9-8-20(28)14-23(22)29/h8-9,14-15,17,19,21,24H,4-7,10,12-13,16H2,1-3H3/t17-,19-,21-,24+/m1/s1
InChIKeyNEQOXFTVROTPLS-ISYUWZRGSA-N
XLogP6.03
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile?
The IUPAC name of 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile (CID 155541406) is 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile.
What is the SMILES notation for 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile?
The canonical SMILES for 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CCC#N)[C@H](C)C3)cnc12.
What is the InChIKey of 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile?
The InChIKey is NEQOXFTVROTPLS-ISYUWZRGSA-N. The full InChI is InChI=1S/C27H33Cl2N7/c1-17-16-34(13-10-24(17)35-12-5-7-21(35)6-4-11-30)25-15-31-26-18(2)33-36(27(26)32-25)19(3)22-9-8-20(28)14-23(22)29/h8-9,14-15,17,19,21,24H,4-7,10,12-13,16H2,1-3H3/t17-,19-,21-,24+/m1/s1.
What are the key properties of 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile?
3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile has a molecular weight of 526.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanenitrile is sourced from PubChem (CID 155541406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).